Journal article

Authors list: Voloshina, EN; Mollenhauer, D; Chiappisi, L; Paulus, B

Publication year: 2011

Pages: 220-223

Journal: Chemical Physics Letters

Volume number: 510

Issue number: 4-6

DOI Link: https://doi.org/10.1016/j.cplett.2011.05.025

Publisher: Elsevier

Abstract: 

The adsorption of pyridine and its derivatives on the graphene surface
has been studied using density functional theory (DFT). Adsorption
geometries and energies as well as nature of binding have been analyzed.
Dispersion effects have been taken into account via a semiempirical
DFT-D2 method. Influence of electron-donor and electron-acceptor
substituents in 4-position of the heterocyclic ring, effect of substrate
and adsorbate’s concentration on the interaction energy have been
investigated. Impact of the pyridine adsorption on the electronic band
structure of graphene has been studied.

Harvard Citation style: Voloshina, E., Mollenhauer, D., Chiappisi, L. and Paulus, B. (2011) Theoretical study on the adsorption of pyridine derivatives on graphene, Chemical Physics Letters, 510(4-6), pp. 220-223. https://doi.org/10.1016/j.cplett.2011.05.025

APA Citation style: Voloshina, E., Mollenhauer, D., Chiappisi, L., & Paulus, B. (2011). Theoretical study on the adsorption of pyridine derivatives on graphene. Chemical Physics Letters. 510(4-6), 220-223. https://doi.org/10.1016/j.cplett.2011.05.025